EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9N74552R5F

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9N74552R5F


InChI Key	VMQYCMUSQVOVTC-UHFFFAOYSA-N
Smiles	CCO[P](=O)(OCC)OC(=C(Cl)Cl)c1cc(Cl)ccc1Cl
InChI	InChI=1S/C12H13Cl4O4P/c1-3-18-21(17,19-4-2)20-11(12(15)16)9-7-8(13)5-6-10(9)14/h5-7H,3-4H2,1-2H3

InChI Key

VMQYCMUSQVOVTC-UHFFFAOYSA-N

Smiles

CCO[P](=O)(OCC)OC(=C(Cl)Cl)c1cc(Cl)ccc1Cl

InChI

InChI=1S/C12H13Cl4O4P/c1-3-18-21(17,19-4-2)20-11(12(15)16)9-7-8(13)5-6-10(9)14/h5-7H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C12H13Cl4O4P1
Molecular Weight	391.93
AlogP	6.29
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	44.76
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C12H13Cl4O4P1

Molecular Weight

391.93

AlogP

6.29

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

44.76

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	5723-62-6
NORMAN SUSDAT
FDA SRS	9N74552R5F

Resources

Reference

CAS NUMBER

5723-62-6

NORMAN SUSDAT

FDA SRS

9N74552R5F

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PHOSPHORIC ACID, 2,2-DICHLORO-1-(2,5-DICHLOROPHENYL)ETHENYL DIETHYL ESTER

Structure

Physicochemical Descriptors

Cross References